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850568-05-7 molecular structure
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[5-fluoro-2-(methoxycarbonyl)phenyl]boronic acid

ChemBase ID: 94346
Molecular Formular: C8H8BFO4
Molecular Mass: 197.9561232
Monoisotopic Mass: 198.04996736
SMILES and InChIs

SMILES:
Fc1ccc(c(c1)B(O)O)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1B(O)O)F
InChI:
InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
InChIKey:
CHDCMVDJRAQCTJ-UHFFFAOYSA-N

Cite this record

CBID:94346 http://www.chembase.cn/molecule-94346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-fluoro-2-(methoxycarbonyl)phenyl]boronic acid
IUPAC Traditional name
5-fluoro-2-(methoxycarbonyl)phenylboronic acid
Synonyms
5-Fluoro-2-(methoxycarbonyl)benzeneboronic acid 96%
5-FLUORO-2-METHOXYCARBONYLPHENYLBORONIC ACID
Methyl 2-borono-4-fluorobenzoate
5-Fluoro-2-(methoxycarbonyl)benzeneboronic acid
5-氟-2-(甲氧基羰基)苯硼酸
CAS Number
850568-05-7
MDL Number
MFCD03095367
PubChem SID
162081000
PubChem CID
4374269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4374269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.036758  H Acceptors
H Donor LogD (pH = 5.5) 1.9256468 
LogD (pH = 7.4) 1.8371037  Log P 1.9269 
Molar Refractivity 42.8452 cm3 Polarizability 17.744558 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-148°C expand Show data source
146-148°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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